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MMsINC code: MMs03649933

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

O1CCN(CC1)c1ccc(cc1)C(=O)\C=C\c1ccc(OCC(O)=O)cc1

InChI:

InChI=1/C21H21NO5/c23-20(10-3-16-1-8-19(9-2-16)27-15-21(24)25)17-4-6-18(7-5-17)22-11-13-26-14-12-22/h1-10H,11-15H2,(H,24,25)/b10-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.71 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -4.22862	SlogP: 2.8827	Reactive groups: 1

Topological Properties
Globularity: 0.0101677	Sterimol/B1: 2.93129	Sterimol/B2: 2.99722	Sterimol/B3: 3.16457
Sterimol/B4: 7.82921	Sterimol/L: 20.5214

Surface and Volume Properties
Accessible surface: 653.35	Positive charged surface: 402.591	Negative charged surface: 250.759	Volume: 347.625
Hydrophobic surface: 479.885	Hydrophilic surface: 173.465

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03649934
PUBCHEM-ZINC06269151